# generated using pymatgen
data_Zr3Cu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.29547415
_cell_length_b   9.61972508
_cell_length_c   50.51124757
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr3Cu
_chemical_formula_sum   'Zr36 Cu12'
_cell_volume   2087.18942528
_cell_formula_units_Z   12
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
loop_
 _atom_site_type_symbol
 _atom_site_label
 _atom_site_symmetry_multiplicity
 _atom_site_fract_x
 _atom_site_fract_y
 _atom_site_fract_z
 _atom_site_occupancy
  Zr  Zr1  1  0.503369  0.684584  0.313177  1
  Zr  Zr2  1  0.503369  0.265819  0.276762  1
  Zr  Zr3  1  1.003369  0.486408  0.293251  1
  Zr  Zr4  1  1.003369  0.874517  0.336659  1
  Zr  Zr5  1  1.003369  0.846209  0.278258  1
  Zr  Zr6  1  1.003369  0.174155  0.313052  1
  Zr  Zr7  1  0.503369  0.476734  0.391446  1
  Zr  Zr8  1  0.503369  0.079286  0.353406  1
  Zr  Zr9  1  1.003369  0.277740  0.371791  1
  Zr  Zr10  1  1.003369  0.675282  0.411201  1
  Zr  Zr11  1  1.003369  0.575362  0.352023  1
  Zr  Zr12  1  1.003369  0.978527  0.392693  1
  Zr  Zr13  1  0.503369  0.276615  0.468879  1
  Zr  Zr14  1  0.503369  0.876159  0.430626  1
  Zr  Zr15  1  1.003369  0.077102  0.449896  1
  Zr  Zr16  1  1.003369  0.476099  0.488111  1
  Zr  Zr17  1  1.003369  0.376073  0.430175  1
  Zr  Zr18  1  1.003369  0.776377  0.468964  1
  Zr  Zr19  1  0.503369  0.076280  0.545993  1
  Zr  Zr20  1  0.503369  0.676593  0.507404  1
  Zr  Zr21  1  1.003369  0.876684  0.526779  1
  Zr  Zr22  1  0.003369  0.276508  0.565267  1
  Zr  Zr23  1  0.003369  0.176639  0.507557  1
  Zr  Zr24  1  0.003369  0.576213  0.545733  1
  Zr  Zr25  1  0.503369  0.876334  0.622800  1
  Zr  Zr26  1  0.503369  0.476145  0.584263  1
  Zr  Zr27  1  1.003369  0.676446  0.603283  1
  Zr  Zr28  1  1.003369  0.075567  0.643301  1
  Zr  Zr29  1  1.003369  0.977471  0.584753  1
  Zr  Zr30  1  1.003369  0.375946  0.623146  1
  Zr  Zr31  1  0.503369  0.668549  0.700383  1
  Zr  Zr32  1  0.503369  0.274147  0.661699  1
  Zr  Zr33  1  1.003369  0.474456  0.681774  1
  Zr  Zr34  1  1.003369  0.874617  0.717101  1
  Zr  Zr35  1  1.003369  0.774129  0.661203  1
  Zr  Zr36  1  1.003369  0.172040  0.702537  1
  Cu  Cu37  1  0.503369  0.379312  0.332369  1
  Cu  Cu38  1  0.503369  0.983759  0.299847  1
  Cu  Cu39  1  0.503369  0.177718  0.411037  1
  Cu  Cu40  1  0.503369  0.774505  0.373283  1
  Cu  Cu41  1  0.503369  0.976658  0.488129  1
  Cu  Cu42  1  0.503369  0.576150  0.449880  1
  Cu  Cu43  1  0.503369  0.776380  0.565177  1
  Cu  Cu44  1  0.503369  0.376272  0.526713  1
  Cu  Cu45  1  0.503369  0.576156  0.642120  1
  Cu  Cu46  1  0.503369  0.176127  0.603519  1
  Cu  Cu47  1  0.503369  0.371540  0.713661  1
  Cu  Cu48  1  0.503369  0.972261  0.680175  1
